(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one

C22H22BrNO5 — CID 40873835

IUPAC(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrNO5/c1-2-3-8-24-17-6-5-15(23)12-16(17)22(27,21(24)26)13-18(25)14-4-7-19-20(11-14)29-10-9-28-19/h4-7,11-12,27H,2-3,8-10,13H2,1H3/t22-/m0/s1
InChIKeyFJJCNOQBKWLTQE-QFIPXVFZSA-N
MW460.32 g/mol
LogP3.83
Rot. Bonds6

About (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one

(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 40873835) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID40873835
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrNO5/c1-2-3-8-24-17-6-5-15(23)12-16(17)22(27,21(24)26)13-18(25)14-4-7-19-20(11-14)29-10-9-28-19/h4-7,11-12,27H,2-3,8-10,13H2,1H3/t22-/m0/s1
InChIKeyFJJCNOQBKWLTQE-QFIPXVFZSA-N
XLogP3.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

5-bromo-1-butyl-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 17077544
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
CID 17077822
5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131316
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522855
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522856
(3R)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7013573
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 40873835) is (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is FJJCNOQBKWLTQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-2-3-8-24-17-6-5-15(23)12-16(17)22(27,21(24)26)13-18(25)14-4-7-19-20(11-14)29-10-9-28-19/h4-7,11-12,27H,2-3,8-10,13H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 460.32 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 40873835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).